Details of the Drug

General Information of Drug (ID: DMUP516)

• Drug Name: L-873724
• Synonyms: L-873724; UNII-29250PP3ON; 603139-12-4; CHEMBL437501; 29250PP3ON; (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4'-(methylsulfonyl)[1,1'-biphenyl]-4-yl]ethyl]amino]Pentanamide; (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide; VYFDSJLOCIGIKP-SFTDATJTSA-N; GTPL7860; SCHEMBL2157182; BDBM19489; (+)-L-873724; ZINC34802820; CS-6814; HY-50887; Pentanamide, N-(cyanomethyl)-4-methyl-2-(((1S)-2,2,2-trifluoro-1-(4'-(methylsulfonyl)(1,1'-biphenyl)-4-yl)eth

Indication

Disease Entry	ICD 11	Status	REF
Asthma	CA23	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 481.5
  Logarithm of the Partition Coefficient (xlogp); 4.2
  Rotatable Bond Count (rotbonds); 9
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 8
• Chemical Identifiers:
  Formula: C23H26F3N3O3S
  IUPAC Name: (2S)-N-(cyanomethyl)-4-methyl-2-[[(1S)-2,2,2-trifluoro-1-[4-(4-methylsulfonylphenyl)phenyl]ethyl]amino]pentanamide
  Canonical SMILES: CC(C)C[C@@H](C(=O)NCC#N)N[C@@H](C1=CC=C(C=C1)C2=CC=C(C=C2)S(=O)(=O)C)C(F)(F)F
  InChI: InChI=1S/C23H26F3N3O3S/c1-15(2)14-20(22(30)28-13-12-27)29-21(23(24,25)26)18-6-4-16(5-7-18)17-8-10-19(11-9-17)33(3,31)32/h4-11,15,20-21,29H,13-14H2,1-3H3,(H,28,30)/t20-,21-/m0/s1
  InChIKey: VYFDSJLOCIGIKP-SFTDATJTSA-N
• Cross-matching ID:
  PubChem CID: 9913088
  ChEBI ID: CHEMBL437501
  CAS Number: 603139-12-4
  TTD ID: D0D0LD
• Drug-Molecule Activity Atlas (DMA)NEW: Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Cathepsin B (CTSB)	TTF2LRI	CATB_HUMAN	Inhibitor	[2]
Cathepsin K (CTSK)	TTDZN01	CATK_HUMAN	Inhibitor	[3]
Cathepsin L (CTSL)	TT36ETB	CATL1_HUMAN	Inhibitor	[2]
Cathepsin S (CTSS)	TTUMQVO	CATS_HUMAN	Inhibitor	[2]

Molecular Expression Atlas of This Drug

• The Studied Disease: Asthma
• ICD Disease Classification: CA23

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Cathepsin K (CTSK)	DTT	CTSK	2.85E-01	-1.14	-2.61

References

• [1] URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 7860).
• [2] The identification of potent, selective, and bioavailable cathepsin S inhibitors. Bioorg Med Chem Lett. 2007 Sep 1;17(17):4929-33.
• [3] The discovery of odanacatib (MK-0822), a selective inhibitor of cathepsin K. Bioorg Med Chem Lett. 2008 Feb 1;18(3):923-8.